REMARK  Name = BDB048637
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.310   2.922  -0.472  0.00  0.00    +0.066 C 
ATOM      2  C   LIG    1        1.313   1.825  -0.489  0.00  0.00    +0.052 A 
ATOM      3  C   LIG    1        1.077   0.488  -0.752  0.00  0.00    +0.050 A 
ATOM      4  S   LIG    1        2.542  -0.388  -0.633  0.00  0.00    -0.069 S 
ATOM      5  C   LIG    1        3.395   1.058  -0.244  0.00  0.00    +0.109 A 
ATOM      6  N   LIG    1        2.634   2.136  -0.211  0.00  0.00    -0.244 NA
ENDROOT
BRANCH   5   7
ATOM      7  C   LIG    1        4.851   1.073   0.018  0.00  0.00    +0.007 A 
ATOM      8  C   LIG    1        5.478   2.306   0.270  0.00  0.00    +0.011 A 
ATOM      9  C   LIG    1        6.851   2.389   0.525  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        7.641   1.233   0.544  0.00  0.00    +0.055 A 
ATOM     11  C   LIG    1        7.028  -0.001   0.288  0.00  0.00    +0.013 A 
ATOM     12  C   LIG    1        5.652  -0.079   0.032  0.00  0.00    +0.011 A 
BRANCH  10  13
ATOM     13  C   LIG    1        9.126   1.317   0.797  0.00  0.00    +0.417 C 
ATOM     14  F   LIG    1        9.839   1.453  -0.355  0.00  0.00    -0.166 F 
ATOM     15  F   LIG    1        9.625   0.211   1.417  0.00  0.00    -0.166 F 
ATOM     16  F   LIG    1        9.479   2.372   1.583  0.00  0.00    -0.166 F 
ENDBRANCH  10  13
ENDBRANCH   5   7
BRANCH   3  17
ATOM     17  C   LIG    1       -0.205  -0.195  -1.100  0.00  0.00    +0.273 C 
BRANCH  17  18
ATOM     18  O   LIG    1       -1.019  -0.141   0.070  0.00  0.00    -0.487 OA
BRANCH  18  19
ATOM     19  C   LIG    1       -2.270  -0.694  -0.011  0.00  0.00    +0.125 A 
ATOM     20  C   LIG    1       -2.823  -1.286  -1.149  0.00  0.00    +0.092 A 
ATOM     21  C   LIG    1       -4.118  -1.790  -1.020  0.00  0.00    +0.139 A 
ATOM     22  C   LIG    1       -4.873  -1.742   0.145  0.00  0.00    +0.024 A 
ATOM     23  C   LIG    1       -6.125  -2.358  -0.169  0.00  0.00    +0.009 A 
ATOM     24  C   LIG    1       -6.028  -2.741  -1.493  0.00  0.00    +0.200 A 
ATOM     25  C   LIG    1       -4.302  -1.144   1.281  0.00  0.00    +0.015 A 
ATOM     26  O   LIG    1       -4.824  -2.395  -2.013  0.00  0.00    -0.463 OA
ATOM     27  C   LIG    1       -3.001  -0.627   1.182  0.00  0.00    +0.046 A 
BRANCH  23  28
ATOM     28  C   LIG    1       -7.297  -2.554   0.732  0.00  0.00    +0.159 C 
BRANCH  28  29
ATOM     29  C   LIG    1       -8.455  -1.620   0.446  0.00  0.00    +0.309 C 
ATOM     30  O   LIG    1       -9.625  -1.957   0.573  0.00  0.00    -0.251 OA
BRANCH  29  31
ATOM     31  O   LIG    1       -8.118  -0.355   0.108  0.00  0.00    -0.480 OA
ATOM     32  H   LIG    1       -7.158  -0.191   0.035  0.00  0.00    +0.295 HD
ENDBRANCH  29  31
ENDBRANCH  28  29
ENDBRANCH  23  28
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH   3  17
TORSDOF 8